4-amino-5-hydroxy-4-(hydroxymethyl)pentanal

C6H13NO3 — CID 57277137

IUPAC4-amino-5-hydroxy-4-(hydroxymethyl)pentanal
SMILESNC(CO)(CO)CCC=O
InChIInChI=1S/C6H13NO3/c7-6(4-9,5-10)2-1-3-8/h3,9-10H,1-2,4-5,7H2
InChIKeyMDNSRFODAHQTFJ-UHFFFAOYSA-N
MW147.17 g/mol
LogP-1.35
Rot. Bonds5

About 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal

4-amino-5-hydroxy-4-(hydroxymethyl)pentanal (PubChem CID 57277137) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal.

Molecular Properties

Compound Name4-amino-5-hydroxy-4-(hydroxymethyl)pentanal
PubChem CID57277137
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name4-amino-5-hydroxy-4-(hydroxymethyl)pentanal
SMILESNC(CO)(CO)CCC=O
InChIInChI=1S/C6H13NO3/c7-6(4-9,5-10)2-1-3-8/h3,9-10H,1-2,4-5,7H2
InChIKeyMDNSRFODAHQTFJ-UHFFFAOYSA-N
XLogP-1.35
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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2-amino-2-(hydroxymethyl)propane-1,3-diol;trihydrochloride
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lithium;2-amino-2-(hydroxymethyl)propane-1,3-diol;hydride
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4,4,8-trimethylnon-7-enal
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2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial
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CID 87252490
2-amino-2-(hydroxymethyl)propane-1,3-diol;ethane-1,2-diamine
CID 22118202
3-hydroxypropanal;hydrochloride
CID 87570947
2-amino-2-octadecylpropane-1,3-diol
CID 10712432
2-amino-2-pentadecylpropane-1,3-diol
CID 10266875
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CID 90225672

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal?
The IUPAC name of 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal (CID 57277137) is 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal.
What is the SMILES notation for 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal?
The canonical SMILES for 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal is NC(CO)(CO)CCC=O.
What is the InChIKey of 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal?
The InChIKey is MDNSRFODAHQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c7-6(4-9,5-10)2-1-3-8/h3,9-10H,1-2,4-5,7H2.
What are the key properties of 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal?
4-amino-5-hydroxy-4-(hydroxymethyl)pentanal has a molecular weight of 147.17 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-4-(hydroxymethyl)pentanal is sourced from PubChem (CID 57277137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).